[Pw_forum] local basis for projected DOS

Guido Fratesi fratesi at mater.unimib.it
Mon Feb 13 15:30:47 CET 2012

Dear Natalia,
I'm not aware of an automated way, but you can rotate the projections in 
the basis you want, provided you have a matrix defining the basis 
transformation and the full projection matrix (squared moduli are 
commonly written in output). The latter matrix is written by projwfc.x 
in outdir, the file is named atomic_proj.xml. For each atomic state 
phi_i, you will find the projections <psi_nk|phi_i> for all n in the 
field "ATMWFC.i".
Then you can conveniently find eigenvalues and kp-weights in the same 
xml file to reconstruct the PDOS.

Il 02/12/2012 10:52 AM, Natalia Pavlenko ha scritto:
> Dear users,
> is it possible to calculate the projected orbital density of states in a
> rotated local basis
> that is obtained by a rotation of the basis axes defined by ibrav?
> Thanks, N.Pavlenko
> Dr. Natalia Pavlenko
> Institute of Physics, University of Augsburg
> Germany
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Guido Fratesi

Dipartimento di Scienza dei Materiali
Universita` degli Studi di Milano-Bicocca
via Cozzi 53, 20125 Milano, Italy

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